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113968-04-0 | Ethanone, 1-(3-amino-2-hydroxy-2,5-dimethyl-2H-pyrrol-4-yl)-
CAS No: 113968-04-0 Catalog No: AG000A7C MDL No:
Product Description
Catalog Number:
AG000A7C
Chemical Name:
Ethanone, 1-(3-amino-2-hydroxy-2,5-dimethyl-2H-pyrrol-4-yl)-
CAS Number:
113968-04-0
Molecular Formula:
C8H12N2O2
Molecular Weight:
168.1931
IUPAC Name:
1-(4-amino-5-hydroxy-2,5-dimethylpyrrol-3-yl)ethanone
InChI:
InChI=1S/C8H12N2O2/c1-4-6(5(2)11)7(9)8(3,12)10-4/h12H,9H2,1-3H3
InChI Key:
LPDCTRBMQLMGFU-UHFFFAOYSA-N
SMILES:
CC(=O)C1=C(N)C(N=C1C)(C)O
Properties
Complexity:
304
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.09g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
168.196g/mol
Monoisotopic Mass:
168.09g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
75.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.7
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